[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate

C21H25N5O4 — CID 55701684

IUPAC[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(c2ncccn2)CC1)c1c[nH]c(C(=O)N2CCCC2)c1
InChIInChI=1S/C21H25N5O4/c27-18(16-12-17(24-13-16)19(28)25-8-1-2-9-25)14-30-20(29)15-4-10-26(11-5-15)21-22-6-3-7-23-21/h3,6-7,12-13,15,24H,1-2,4-5,8-11,14H2
InChIKeyDLIZCMMJYDWFDR-UHFFFAOYSA-N
MW411.46 g/mol
LogP1.68
Rot. Bonds6

About [2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate

[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate (PubChem CID 55701684) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is [2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
PubChem CID55701684
Molecular FormulaC21H25N5O4
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Name[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(c2ncccn2)CC1)c1c[nH]c(C(=O)N2CCCC2)c1
InChIInChI=1S/C21H25N5O4/c27-18(16-12-17(24-13-16)19(28)25-8-1-2-9-25)14-30-20(29)15-4-10-26(11-5-15)21-22-6-3-7-23-21/h3,6-7,12-13,15,24H,1-2,4-5,8-11,14H2
InChIKeyDLIZCMMJYDWFDR-UHFFFAOYSA-N
XLogP1.68
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate?
The IUPAC name of [2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate (CID 55701684) is [2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate.
What is the SMILES notation for [2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate?
The canonical SMILES for [2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate is O=C(COC(=O)C1CCN(c2ncccn2)CC1)c1c[nH]c(C(=O)N2CCCC2)c1.
What is the InChIKey of [2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate?
The InChIKey is DLIZCMMJYDWFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4/c27-18(16-12-17(24-13-16)19(28)25-8-1-2-9-25)14-30-20(29)15-4-10-26(11-5-15)21-22-6-3-7-23-21/h3,6-7,12-13,15,24H,1-2,4-5,8-11,14H2.
What are the key properties of [2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate?
[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate has a molecular weight of 411.46 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate is sourced from PubChem (CID 55701684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).